Bi3O4F
Bi3O4F is a metastable semiconducting bismuth oxyfluoride compound utilized in materials research for its unique electronic and structural characteristics.
About Bi3O4F
Bi3O4F is a complex bismuth oxyfluoride that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural arrangement within the bismuth-oxygen-fluorine system, characterized by a significant degree of structural variety across multiple databases. Its specific electronic properties make it an intriguing subject for research into functional inorganic materials. The compound is primarily studied for its potential in specialized electronic or optoelectronic applications where its distinct semiconducting nature can be leveraged. Its metastability suggests that synthesis conditions are critical for stabilizing the desired phase, positioning it as a material of interest for fundamental studies in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Bi3O4F, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Bi3O4F. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Bi3O4F, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 2.13 | 0.0265 | -6.008 | 7.78 |
| C2/m (No. 12) | monoclinic | 0.77 | 0.0321 | -1.565 | — |
| — | — | 2.48 | 0.0377 | -1.678 | — |
| — | — | 2.26 | 0.0377 | -1.678 | — |
| P2/c (No. 13) | monoclinic | 0.82 | 0.0397 | -1.558 | — |
| C2/c (No. 15) | monoclinic | 2.31 | 0.0404 | -5.994 | 8.04 |
| C2 (No. 5) | monoclinic | 2.14 | 0.0412 | -5.993 | 8.04 |
| Cmcm (No. 63) | orthorhombic | 2.11 | 0.0760 | -5.958 | 7.95 |
| C2/m (No. 12) | monoclinic | 2.19 | 0.0983 | -5.936 | 8.31 |
| Cmcm (No. 63) | orthorhombic | 2.08 | 0.1016 | -1.496 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.95 |
| C2/c (No. 15) | monoclinic | — | — | — | 8.25 |
Applications
Where Bi3O4F is used.
Frequently Asked Questions
Common questions about Bi3O4F, answered from cross-validated data.
What is Bi3O4F?
Bi3O4F is a metastable semiconducting bismuth oxyfluoride compound utilized in materials research for its unique electronic and structural characteristics.
What is Bi3O4F used for?
What is the band gap of Bi3O4F?
Is Bi3O4F a metal, semiconductor, or insulator?
Is Bi3O4F thermodynamically stable?
What is the crystal structure of Bi3O4F?
What is the density of Bi3O4F?
How many polymorphs of Bi3O4F are known?
What elements does Bi3O4F contain?
Where does the data for Bi3O4F come from?
How It Compares
As a distinct member of the bismuth oxyfluoride family, Bi3O4F occupies a unique niche due to its metastable nature and specific electronic profile. While the broader class of bismuth-based oxyhalides is often explored for photocatalytic or dielectric properties, this compound stands out for its structural complexity, which is highlighted by the numerous reported configurations found in research databases.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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